5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

C102H128N2O2S14 — CID 155891100

IUPAC5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCc1cc(C=C2SC(=S)N(CC)C2=O)sc1-c1ccc(-c2sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(C=C9SC(=S)N(CC)C9=O)cc8CCCCCCCC)s7)s6)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1
InChIInChI=1S/C102H128N2O2S14/c1-11-21-27-31-35-39-45-69-59-75(63-89-99(105)103(19-9)101(107)119-89)111-93(69)81-53-55-83(113-81)95-71(47-41-37-33-29-23-13-3)61-85(115-95)87-65-77-91(79-51-49-73(109-79)57-67(17-7)43-25-15-5)98-78(92(97(77)117-87)80-52-50-74(110-80)58-68(18-8)44-26-16-6)66-88(118-98)86-62-72(48-42-38-34-30-24-14-4)96(116-86)84-56-54-82(114-84)94-70(46-40-36-32-28-22-12-2)60-76(112-94)64-90-100(106)104(20-10)102(108)120-90/h49-56,59-68H,11-48,57-58H2,1-10H3
InChIKeyVICMAEIQWIKYQJ-UHFFFAOYSA-N
MW1863.10 g/mol
LogP37.52
Rot. Bonds52

About 5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 155891100) has the molecular formula C102H128N2O2S14 and a molecular weight of 1863.10 g/mol. Its IUPAC name is 5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID155891100
Molecular FormulaC102H128N2O2S14
Molecular Weight1863.10 g/mol
Exact Mass1860.61
IUPAC Name5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESCCCCCCCCc1cc(C=C2SC(=S)N(CC)C2=O)sc1-c1ccc(-c2sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(C=C9SC(=S)N(CC)C9=O)cc8CCCCCCCC)s7)s6)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1
InChIInChI=1S/C102H128N2O2S14/c1-11-21-27-31-35-39-45-69-59-75(63-89-99(105)103(19-9)101(107)119-89)111-93(69)81-53-55-83(113-81)95-71(47-41-37-33-29-23-13-3)61-85(115-95)87-65-77-91(79-51-49-73(109-79)57-67(17-7)43-25-15-5)98-78(92(97(77)117-87)80-52-50-74(110-80)58-68(18-8)44-26-16-6)66-88(118-98)86-62-72(48-42-38-34-30-24-14-4)96(116-86)84-56-54-82(114-84)94-70(46-40-36-32-28-22-12-2)60-76(112-94)64-90-100(106)104(20-10)102(108)120-90/h49-56,59-68H,11-48,57-58H2,1-10H3
InChIKeyVICMAEIQWIKYQJ-UHFFFAOYSA-N
XLogP37.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds52
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001863.10
LogP ≤ 537.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 155891100) is 5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCCCCCCCc1cc(C=C2SC(=S)N(CC)C2=O)sc1-c1ccc(-c2sc(-c3cc4c(-c5ccc(CC(CC)CCCC)s5)c5sc(-c6cc(CCCCCCCC)c(-c7ccc(-c8sc(C=C9SC(=S)N(CC)C9=O)cc8CCCCCCCC)s7)s6)cc5c(-c5ccc(CC(CC)CCCC)s5)c4s3)cc2CCCCCCCC)s1.
What is the InChIKey of 5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is VICMAEIQWIKYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H128N2O2S14/c1-11-21-27-31-35-39-45-69-59-75(63-89-99(105)103(19-9)101(107)119-89)111-93(69)81-53-55-83(113-81)95-71(47-41-37-33-29-23-13-3)61-85(115-95)87-65-77-91(79-51-49-73(109-79)57-67(17-7)43-25-15-5)98-78(92(97(77)117-87)80-52-50-74(110-80)58-68(18-8)44-26-16-6)66-88(118-98)86-62-72(48-42-38-34-30-24-14-4)96(116-86)84-56-54-82(114-84)94-70(46-40-36-32-28-22-12-2)60-76(112-94)64-90-100(106)104(20-10)102(108)120-90/h49-56,59-68H,11-48,57-58H2,1-10H3.
What are the key properties of 5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one?
5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 1863.10 g/mol, XLogP of 37.52, 52 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 155891100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).